N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-[4-(propan-2-yl)phenyl]acetamide

• ChemBase编号: 547645
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1ccc(cc1)C(C)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1ccc(cc1)C(C)C)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C22H25FN2O2/c1-15(2)18-8-6-16(7-9-18)11-21(26)24-20-12-22(27)25(14-20)13-17-4-3-5-19(23)10-17/h3-10,15,20H,11-14H2,1-2H3,(H,24,26)
• InChIKey: ZRZOAQRDLXMSTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-[4-(propan-2-yl)phenyl]acetamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(4-isopropylphenyl)acetamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-2-(4-isopropylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.966505
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3835595
• LogD (pH = 7.4): 3.3835595
• Log P: 3.3835595
• 摩尔折射率: 103.2051 cm^3
• 极化性: 39.59594 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.33
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6